1-O-benzyl 4-O-carbonochloridoyl butanedioate

C12H11ClO5 — CID 151626618

IUPAC1-O-benzyl 4-O-carbonochloridoyl butanedioate
SMILESO=C(Cl)OC(=O)CCC(=O)OCc1ccccc1
InChIInChI=1S/C12H11ClO5/c13-12(16)18-11(15)7-6-10(14)17-8-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyQPQGSFXUVHZAFC-UHFFFAOYSA-N
MW270.67 g/mol
LogP2.41
Rot. Bonds5

About 1-O-benzyl 4-O-carbonochloridoyl butanedioate

1-O-benzyl 4-O-carbonochloridoyl butanedioate (PubChem CID 151626618) has the molecular formula C12H11ClO5 and a molecular weight of 270.67 g/mol. Its IUPAC name is 1-O-benzyl 4-O-carbonochloridoyl butanedioate.

Molecular Properties

Compound Name1-O-benzyl 4-O-carbonochloridoyl butanedioate
PubChem CID151626618
Molecular FormulaC12H11ClO5
Molecular Weight270.67 g/mol
Exact Mass270.03
IUPAC Name1-O-benzyl 4-O-carbonochloridoyl butanedioate
SMILESO=C(Cl)OC(=O)CCC(=O)OCc1ccccc1
InChIInChI=1S/C12H11ClO5/c13-12(16)18-11(15)7-6-10(14)17-8-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyQPQGSFXUVHZAFC-UHFFFAOYSA-N
XLogP2.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.67
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dibenzyl 4-oxoheptanedioate
CID 14639376
4-O-amino 1-O-benzyl butanedioate
CID 54013080
benzyl 5-chloro-4-oxopentanoate
CID 150288604
benzyl carbonochloridate
CID 10387
benzyl 16-chloro-16-oxohexadecanoate
CID 131724893
benzyl 5-amino-4-oxopentanoate;2-chloroacetic acid
CID 130277259
silver 4-oxo-4-phenylmethoxybutanoate
CID 22480517
1-O-benzyl 4-O-[(2-hydroxyacetyl)oxymethyl] butanedioate
CID 71345343
1-O-benzyl 12-O-carbamoyl dodecanedioate
CID 159562701
azane;benzyl 3-phenylpropanoate
CID 175136325
1-O-benzyl 4-O-(methylsulfanylmethyl) butanedioate
CID 71377302
benzyl butanoate;propanoic acid
CID 175271849

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-carbonochloridoyl butanedioate?
The IUPAC name of 1-O-benzyl 4-O-carbonochloridoyl butanedioate (CID 151626618) is 1-O-benzyl 4-O-carbonochloridoyl butanedioate.
What is the SMILES notation for 1-O-benzyl 4-O-carbonochloridoyl butanedioate?
The canonical SMILES for 1-O-benzyl 4-O-carbonochloridoyl butanedioate is O=C(Cl)OC(=O)CCC(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 4-O-carbonochloridoyl butanedioate?
The InChIKey is QPQGSFXUVHZAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO5/c13-12(16)18-11(15)7-6-10(14)17-8-9-4-2-1-3-5-9/h1-5H,6-8H2.
What are the key properties of 1-O-benzyl 4-O-carbonochloridoyl butanedioate?
1-O-benzyl 4-O-carbonochloridoyl butanedioate has a molecular weight of 270.67 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-carbonochloridoyl butanedioate is sourced from PubChem (CID 151626618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).